Computation Materials 新材料研发周期10-20年，投入大、风险高 通过理性设计和高通量计算仿真，替代耗时费力的实验 跨尺度、全过程地加速新材料研发 Discovery to Application in the 20th Century Macro-scale Material Performance Strength 1940 1950 1960 1970 1980 2000 2010 Meso-scale Fatigue life Toughness Bird strike on Roliability. Lithium-ion batteries Micro-scale TMC blade Teflon (LS-Dyna) Core-shell electro-catalysts for 101m Velcro fuel cells Nano-scale Crack growth In thin film Titanium production Catalysts for olefin Casting wheel metathesis →☆ 103m (ABAQUS) Polycarbonate Polymer brush Diamond-like thin films For nanovalve 3D Crack growth (Coarse Grain) InAl-Ti GaAs 105m Mesoscale mode Amorphous soft magnets 107m Oxygen reduction Fatigue crack Growth model We need to do better! (DFT) 109m Nano Interface Indentation Aner Gerd Ceder (MIT)information from T.W.Eagar and M.Kng Revew 96(2),42(1995) model Cays降nformaton from R.S对roct时al.and尺Ate鲜 Nanotube pullout (MD) 案例： MIT锂电池， NREL硅/锗半导体等案例：MIT锂电池、NREL硅/锗半导体等 通过理性设计和高通量计算仿真，替代耗时费力的实验， 跨尺度、全过程地加速新材料研发 新材料研发周期10-20年，投入大、风险高 Computation + Materials